| SpectraBase Spectrum ID |
HI4Xti50gl0 |
| Name |
1-[(3S,8R,9S,10R,13R,17S)-10,13-Dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[A]phenanthren-17-yl]ethanone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
314.224580204 u |
| Formula |
C21H30O2 |
| InChI |
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,7,15-17,19,23H,5-6,8-12H2,1-3H3/t15-,16-,17+,19-,20-,21+/m0/s1 |
| InChIKey |
XUTXUYNYUKSWRF-LZQVICCCSA-N |
| Molecular Weight |
314.469 g/mol |
| SMILES |
C1=2[C@@]([C@@](C(=O)C)(CC2)[H])(CC[C@@]2([C@]3(CC[C@@](CC3=CC[C@@]12[H])(O)[H])C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.838286 |
![1-[(3S,8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone](/api/spectrum/HI4Xti50gl0/structure.png?h=300&w=458 "1-[(3S,8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone")
